Inorganic Solid Phases

NaFe3Al6Si6O18(BO3)3(OH)3F (Na0.8Fe2.3Al6.3Si6[BO3]3O18[OH]3.2F0.8) Crystal Structure

General Information

  • Phase Label(s): Na0.8Fe2.3Al6.3Si6[BO3]3O18[OH]3.2F0.8
  • Structure Class(es): tourmaline family
  • Classification by Properties:
  • Mineral Name(s): schorl
  • Pearson Symbol: hR150
  • Space Group: 160
  • Phase Prototype: NaMg3Al6Si6[BO3]3O18[OH]3F
  • Measurement Detail(s): automatic diffractometer (determination of cell parameters), automatic diffractometer; Nonius KAPPA (determination of structural parameters), X-rays, Mo Kα; λ = 0.071073 nm (determination of cell and structural parameters), T = 293 K (determination of cell and structural parameters)
  • Phase Class(es):
  • Compound Class(es): orthoborate, hydroxide, silicate, fluoride
  • Interpretation Detail(s): positions of non-H and part of H atoms determined, least-squares refinement on F2; 96 variables; 1695 reflections, R = 0.0160; wR = 0.0410
  • Sample Detail(s): schorl sample from Italy, Alps, Trentino-Alto Adige, Grasstein, electron microprobe analysis; (Na0.78K0.01)(Fe2.02Al0.58Mn0.13Ti0.02Mg0.02Zn0.02)(Al5.74Fe0.26)(Si5.90Al0.10O18)[BO3]3[OH]3F0.76[OH]0.24, single crystal (determination of cell parameters), single crystal, 0.10×0.10×0.13 mm3 (determination of structural parameters)

Substance Summary

  • Standard Formula: Na0.8Fe2.3Al6.3Si6[BO3]3O18[OH]3.2F0.8
  • Alphabetic Formula: Al6.3[BO3]3F0.8Fe2.3Na0.8O18[OH]3.2Si6
  • Published Formula: NaFe3Al6Si6O18(BO3)3(OH)3F
  • Refined Formula: Al6.62B3F0.82Fe2.38H3.18Na0.84O30.18Si6
  • Wyckoff Sequence: 160,c5b6a2
  • Z Formula Units: 3
  • Density: ρ = 3.19 Mg·m−3

Crystallographic Data

Cell Parameters

Published Data
Standardized Data
Unit Cell
Niggli-Reduced Cell
Space Group
a
b
c
α
β
γ
a/b
b/c
c/a
V

Atom Coordinates

Standardized

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation
Co-ord. No.
Atomic Env.

Published

Site
Element
Wyckoff Symbol
Symmetry
X
Y
Z
Occupation

Displacement Parameters

Isotropic

Site
Published
U [nm2]
Type
Computed
Beq [nm2]

Experimental Details

Reference

3D Interactive Structure

About this content

  • Database name

    PAULING FILE Multinaries Edition – 2012

  • Dataset ID

    sd_1213919

  • Copyright

    ©Springer & Material Phases Data System (MPDS), Switzerland & National Institute for Materials Science (NIMS), Japan, 2016

  • Chief Editor

    Pierre Villars, Material Phases Data System (MPDS), CH-6354 Vitznau, Switzerland

    villars.mpds@bluewin.ch

  • Credits

    SpringerMaterials Release 2016.

    Data generated pre-2002: © Springer & MPDS & NIMS; post-2001: © Springer & MPDS

    All Rights Reserved. Version 2016.10.

    Project Coordinator: Shuichi Iwata

    Section-Editor: Karin Cenzual (Crystal Structures)

  • Cite this content

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